CID 50012

67987-33-1

Structural Information

Molecular Formula

C₁₃H₁₇IO₂

SMILES

CCCCCC(=O)OCC1=CC=C(C=C1)I

InChI

InChI=1S/C13H17IO2/c1-2-3-4-5-13(15)16-10-11-6-8-12(14)9-7-11/h6-9H,2-5,10H2,1H3

InChIKey

MVLIAMWUQFBYME-UHFFFAOYSA-N

Compound name

(4-iodophenyl)methyl hexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 332.02734 Da
Monoisotopic Mass: 4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	333.03462	163.8
[M+Na]+	355.01656	163.1
[M-H]-	331.02006	159.8
[M+NH4]+	350.06116	177.2
[M+K]+	370.99050	166.6
[M+H-H2O]+	315.02460	153.6
[M+HCOO]-	377.02554	181.1
[M+CH3COO]-	391.04119	198.6
[M+Na-2H]-	353.00201	155.0
[M]+	332.02679	164.2
[M]-	332.02789	164.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.